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Tert-Butyl 4-(6-Aminopyridin-3-Yl)Piperazine-1-Carboxylate
CAS: 571188-59-5 | C14H22N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
571188-59-5
Molecular Formula:
C14H22N4O2
Molecular Mass:
278.36 g/mol
Names and Synonyms:
Tert-Butyl 4-(6-Aminopyridin-3-Yl)Piperazine-1-Carboxylate
1-Piperazinecarboxylic acid, 4-(6-amino-3-pyridinyl)-, 1,1-dimethylethyl ester
4-(6-Aminopyridin-3-yl)piperazine-1-carboxylic acid tert-butyl ester
4-(6-Aminopyridin-3-yl)piperazine-1-carboxylic acid tert-butyl ester
tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate
tert-Butyl 4-(6-amino-3-pyridyl)piperazine-1-carboxylate
1-Boc-4-(6-aminopyridin-3-yl)piperazine
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCN(c2ccc(=N)[nH]c2)CC1
InChI:
InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3,(H2,15,16)
Key Properties
Melting Point
130-132 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.36 g/mol | CAS Common Chemistry |
| 278.3560000000001 g/mol | RDKit | |
| 278.174275944 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCN(C2=CN=C(N)C=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3,(H2,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=RMULRXHUNOVPEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.42 Ų | RDKit |
| LogP | 1.5512700000000001 | RDKit |
| Molar Refractivity | 76.66740000000003 | RDKit |
